3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
-0.1120 -3.5555 0.6447 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.3276 2.9384 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -1.1477 0.8669 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 0.2750 -3.6608 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 -4.7356 1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -3.3893 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 1.0446 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -2.1722 1.6199 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3633 1.0044 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 1.4930 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 -3.4886 0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 3.3481 1.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 3.6593 1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.6599 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9366 -0.7069 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5250 -0.4054 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 1.0805 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -0.9098 3.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3591 -1.6920 3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -1.6920 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 -2.0858 2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 1.3888 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 1.8625 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 1.8311 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -2.5123 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 2.2350 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 2.0940 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -1.3536 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 1.6591 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 1.7845 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 -0.4098 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 -2.7272 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 3.0718 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 3.2027 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 0.7983 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 2.5714 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -0.6247 -2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 -1.7833 -3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 1.4606 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 -1.3908 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6138 -0.7878 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5995 -0.2829 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 -0.8875 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 -0.7902 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 -2.5907 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1471 -1.1067 4.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -2.5468 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0053 -1.0652 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 -1.3033 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 -3.0217 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 -3.5695 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3676 1.3377 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 2.1665 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 0.8895 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -3.6306 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 3.7009 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9256 2.6501 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.9512 -4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 4.0213 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
3 28 1 0 0 0 0
4 37 1 0 0 0 0
7 35 2 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 17 1 0 0 0 0
10 23 2 0 0 0 0
11 25 1 0 0 0 0
11 51 1 0 0 0 0
12 33 1 0 0 0 0
12 36 1 0 0 0 0
12 59 1 0 0 0 0
13 33 1 0 0 0 0
13 34 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 32 1 0 0 0 0
26 29 2 0 0 0 0
26 34 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 31 1 0 0 0 0
29 54 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 35 1 0 0 0 0
31 37 2 0 0 0 0
32 38 2 0 0 0 0
32 55 1 0 0 0 0
34 56 1 0 0 0 0
36 57 1 0 0 0 0
37 38 1 0 0 0 0
38 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
4.2 InChl
InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
4.3 InChlKey
YYACLQUDUDXAPA-MRXNPFEDSA-N
4.4 Canonical SMILES
C1CC1C2=NC=C(C=N2)C3=CC4=C(NC=C4C(=O)C5=C(C=CC(=C5F)NS(=O)(=O)N6CCC(C6)F)F)N=C3
4.5 lsomeric SMILES
C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
